LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00
Code Releases Activity

Merge branch 'master' of github.com:QuantumPackage/qp2

Browse Source
This commit is contained in:
Anthony Scemama 2019-03-13 09:44:50 +01:00
commit 1edf8c2e84
2 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/determinants/psi_energy_mono_elec.irp.f
View File

@ -18,8 +18,8 @@
enddo enddo
enddo enddo
double precision :: accu double precision :: accu
accu = 0.d0
do i = 1, N_states do i = 1, N_states
accu = 0.d0
do j = 1, mo_num do j = 1, mo_num
accu += one_e_dm_mo_alpha(j,j,i) + one_e_dm_mo_beta(j,j,i) accu += one_e_dm_mo_alpha(j,j,i) + one_e_dm_mo_beta(j,j,i)
enddo enddo

2
src/dft_utils_one_e/one_e_energy_dft.irp.f
View File

@ -17,8 +17,8 @@
enddo enddo
enddo enddo
enddo enddo
accu = 0.d0
do i = 1, N_states do i = 1, N_states
accu = 0.d0
do j = 1, mo_num do j = 1, mo_num
accu += one_e_dm_mo_alpha_for_dft(j,j,i) + one_e_dm_mo_beta_for_dft(j,j,i) accu += one_e_dm_mo_alpha_for_dft(j,j,i) + one_e_dm_mo_beta_for_dft(j,j,i)
enddo enddo